N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

C27H29F3N4O5S — CID 146059297

IUPACN-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O3S.C2HF3O2/c1-19-7-10-22(11-8-19)33(31,32)28-23-17-21(9-12-24(23)29-15-13-26-14-16-29)25(30)27-18-20-5-3-2-4-6-20;3-2(4,5)1(6)7/h2-12,17,26,28H,13-16,18H2,1H3,(H,27,30);(H,6,7)
InChIKeyLZSWKUKYNDMGDU-UHFFFAOYSA-N
MW578.61 g/mol
LogP3.77
Rot. Bonds7

About N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid

N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 146059297) has the molecular formula C27H29F3N4O5S and a molecular weight of 578.61 g/mol. Its IUPAC name is N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID146059297
Molecular FormulaC27H29F3N4O5S
Molecular Weight578.61 g/mol
Exact Mass578.18
IUPAC NameN-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O3S.C2HF3O2/c1-19-7-10-22(11-8-19)33(31,32)28-23-17-21(9-12-24(23)29-15-13-26-14-16-29)25(30)27-18-20-5-3-2-4-6-20;3-2(4,5)1(6)7/h2-12,17,26,28H,13-16,18H2,1H3,(H,27,30);(H,6,7)
InChIKeyLZSWKUKYNDMGDU-UHFFFAOYSA-N
XLogP3.77
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-[(4-ethoxyphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059306
N-[(3-fluorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059528
3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-yl-N-(pyridin-3-ylmethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146059279
N-ethyl-3-[(4-ethylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059399
N-[(2-chlorophenyl)methyl]-3-[(3-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059356
N-[(3-fluorophenyl)methyl]-3-[(4-fluorophenyl)sulfonylamino]-4-piperazin-1-ylbenzamide
CID 46333828
3-[(4-chlorophenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059410
3-[[4-(2-methylpropyl)phenyl]sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059425
3-[(3-chloro-4-methylphenyl)sulfonylamino]-N-ethyl-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid
CID 146059408
3-[(3-chloro-4-methylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059433
3-[(4-cyclohexylphenyl)sulfonylamino]-4-piperazin-1-yl-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146059418
4-methyl-N-[5-(4-methylpiperidine-1-carbonyl)-2-piperazin-1-ylphenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058991

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid (CID 146059297) is N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3ccccc3)ccc2N2CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is LZSWKUKYNDMGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S.C2HF3O2/c1-19-7-10-22(11-8-19)33(31,32)28-23-17-21(9-12-24(23)29-15-13-26-14-16-29)25(30)27-18-20-5-3-2-4-6-20;3-2(4,5)1(6)7/h2-12,17,26,28H,13-16,18H2,1H3,(H,27,30);(H,6,7).
What are the key properties of N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid?
N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 578.61 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-piperazin-1-ylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146059297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).